以AlCl_3和PCl_5与APO-5分子筛气固相反应结果为出发点,应用Pauling静电规则和量子化学计算考察了硅铝分子筛和磷铝分子筛同晶置换反应中的电性因素和能量因素。比较Loewenstein规则和静电规则在分子筛中的应用,得出结论:Loewensteio规则的本质是静电规则,这一规则的内容具有较大的局限性,应扩展为带同种电荷的TO_4四面体不相连规则。量子化学的计算证明了上述结论的正确性。 Based on the results of solid-phase reaction between AlCl 3, PCl 5 and APO 5 zeolites, the electrical and energy factors in the isomorphous substitution reaction between aluminosilicate and aluminophosphate were investigated by Pauling’s electrostatic rule and quantum chemistry calculations. Comparing the application of Loewenstein rule and electrostatic rule in molecular sieve, it is concluded that the essence of Loewensteio rule is electrostatic rule. The content of this rule has larger limitation and should be extended to the dislocation rule of TO_4 tetrahedron with the same charge . The calculation of quantum chemistry proves the correctness of the above conclusion.